7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

C53H36N4 — CID 171422091

IUPAC7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5cnccc5c4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C53H36N4/c1-53(2)48-25-34(32-54)13-21-46(48)47-22-20-40(30-49(47)53)44-27-43(39-18-19-42-33-55-24-23-41(42)26-39)28-45(29-44)51-31-50(56-52(57-51)38-11-7-4-8-12-38)37-16-14-36(15-17-37)35-9-5-3-6-10-35/h3-31,33H,1-2H3
InChIKeyGAPMGFWNGQQWOB-UHFFFAOYSA-N
MW728.90 g/mol
LogP13.20
Rot. Bonds6

About 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile

7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171422091) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171422091
Molecular FormulaC53H36N4
Molecular Weight728.90 g/mol
Exact Mass728.29
IUPAC Name7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5cnccc5c4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C53H36N4/c1-53(2)48-25-34(32-54)13-21-46(48)47-22-20-40(30-49(47)53)44-27-43(39-18-19-42-33-55-24-23-41(42)26-39)28-45(29-44)51-31-50(56-52(57-51)38-11-7-4-8-12-38)37-16-14-36(15-17-37)35-9-5-3-6-10-35/h3-31,33H,1-2H3
InChIKeyGAPMGFWNGQQWOB-UHFFFAOYSA-N
XLogP13.20
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-7-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421388
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
7-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421530
7-[3-isoquinolin-5-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421378
11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile
CID 171421992
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421972
7-[3-(4,6-diphenyl-2-pyridinyl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421622
9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421888
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
CID 171422045
11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
CID 171421970

Frequently Asked Questions

What is the IUPAC name of 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile (CID 171422091) is 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5cnccc5c4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is GAPMGFWNGQQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)48-25-34(32-54)13-21-46(48)47-22-20-40(30-49(47)53)44-27-43(39-18-19-42-33-55-24-23-41(42)26-39)28-45(29-44)51-31-50(56-52(57-51)38-11-7-4-8-12-38)37-16-14-36(15-17-37)35-9-5-3-6-10-35/h3-31,33H,1-2H3.
What are the key properties of 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile?
7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 728.90 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-isoquinolin-6-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171422091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).